5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 529037
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-3-2-4-14(9-13)12-21-5-7-22(8-6-21)16(23)10-15-11-19-18(25)20-17(15)24/h2-4,9,11H,5-8,10,12H2,1H3,(H2,19,20,24,25)
• InChIKey: LLYQKWJWMADRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.674935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3073516
• LogD (pH = 7.4): 0.17715006
• Log P: 0.39001
• 摩尔折射率: 93.9123 cm^3
• 极化性: 35.821457 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4